Information card for entry 2236577

Structure parameters

• Chemical name: 2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1- bis(diethylamino)ethylium bis(perchlorate)
• Formula: C20 H42 Cl2 N4 O8 S2
• Calculated formula: C20 H42 Cl2 N4 O8 S2
• SMILES: C(=S)(C(=[N+](CC)CC)N(CC)CC)SCC(=[N+](CC)CC)N(CC)CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: 2-{[2,2-Bis(diethylamino)ethan-2-yliumthioyl]sulfanyl}-1,1-bis(diethylamino)ethylium bis(perchlorate)
• Authors of publication: Ohno, Keiji; Sugaya, Tomoaki; Fujihara, Takashi; Nagasawa, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2753 - o2754
• a: 8.4158 ± 0.0007 Å
• b: 16.1889 ± 0.0013 Å
• c: 21.7213 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2959.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes